Lessons from a challenging system: accurate adsorption free energies at the amino acid/ZnO interface

Michaelis, M, Delle Piane, M, Rothenstein, D, Perry, CC ORCID: https://orcid.org/0000-0003-1517-468X and Colombi Ciacchi, L, 2021. Lessons from a challenging system: accurate adsorption free energies at the amino acid/ZnO interface. Journal of Chemical Theory and Computation. ISSN 1549-9618

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Abstract

We undertake steps to overcome four challenges that have hindered the understanding of ZnO/biomolecule interfaces at the atomic scale; parametrization of a classical force field, ZnO surface termination and amino acid protonation state in methanol, and convergence of enhanced- sampling molecular dynamics simulations. We predict adsorption free energies for histidine, serine, cysteine and tryptophan in remarkable agreement with experimental measurements obtained via a novel indicator-displacement assay. Adsorption is driven by direct surface/amino-acid interactions mediated by terminal hydroxyl groups and stabilized by strongly-structured methanol solvation shells.

Item Type:	Journal article
Publication Title:	Journal of Chemical Theory and Computation
Creators:	Michaelis, M., Delle Piane, M., Rothenstein, D., Perry, C.C. and Colombi Ciacchi, L.
Publisher:	American Chemical Society (ACS)
Date:	30 June 2021
ISSN:	1549-9618
Identifiers:	Number Type 10.1021/acs.jctc.1c00165 DOI 1450008 Other
Divisions:	Schools > School of Science and Technology
Record created by:	Laura Ward
Date Added:	08 Jul 2021 07:59
Last Modified:	30 Jun 2022 03:00
URI:	https://irep.ntu.ac.uk/id/eprint/43363

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